5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione

C8H9BrN2S3 — CID 106481017

IUPAC5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CSCCS2)ncc1Br
InChIInChI=1S/C8H9BrN2S3/c9-5-3-10-7(11-8(5)12)6-4-13-1-2-14-6/h3,6H,1-2,4H2,(H,10,11,12)
InChIKeyQWMBOPCOWAMJRG-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.42
Rot. Bonds1

About 5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione

5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106481017) has the molecular formula C8H9BrN2S3 and a molecular weight of 309.28 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione
PubChem CID106481017
Molecular FormulaC8H9BrN2S3
Molecular Weight309.28 g/mol
Exact Mass307.91
IUPAC Name5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CSCCS2)ncc1Br
InChIInChI=1S/C8H9BrN2S3/c9-5-3-10-7(11-8(5)12)6-4-13-1-2-14-6/h3,6H,1-2,4H2,(H,10,11,12)
InChIKeyQWMBOPCOWAMJRG-UHFFFAOYSA-N
XLogP3.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476315
2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476458
2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476564
5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480776
5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106480778
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106480779
5-bromo-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione
CID 106480787
5-bromo-2-(thian-2-yl)-1H-pyrimidine-6-thione
CID 106480865
5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480896
5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480897
5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480899
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106480919

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione (CID 106481017) is 5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione is S=c1[nH]c(C2CSCCS2)ncc1Br.
What is the InChIKey of 5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is QWMBOPCOWAMJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2S3/c9-5-3-10-7(11-8(5)12)6-4-13-1-2-14-6/h3,6H,1-2,4H2,(H,10,11,12).
What are the key properties of 5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 309.28 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106481017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).